极低的晶格导热率导致Cu4TiSe4的优越热电性能
Tingting Zhang1, Tian Yu1, Suiting Ning1
1Hubei Nuclear Solid Physics Key Laboratory, Department of Physics, Wuhan University, Wuhan 430072, China.
ACS applied materials & interfaces
|June 27, 2023
概括
Cu4TiSe4由于弱键和格子不和性,具有非常低的导热率,使其成为有效的热电能转换的有希望的材料.
科学领域:
- 材料科学 材料科学 材料科学
- 凝聚物质物理学 凝聚物质物理学
- 固态化学 固态化学
背景情况:
- 低热导率对于有效的热电 (TE) 材料至关重要.
- 具有高 TE 性能的半导体需要最小化热传输.
研究的目的:
- 理论上研究Cu4TiS4和Cu4TiSe4.4的热电特性.
- 了解导致这些材料导热性的因素.
主要方法:
- 第一个原则计算.
- 解决博尔兹曼运输方程.
- 分析晶体轨道汉密尔顿群体 (COHP) 和声速.
主要成果:
- 在室温下,Cu4TiSe4的晶格导热率 (0.11 W m-1 K-1) 比Cu4TiS4 (0.58 W m-1 K-1) 低得多.
- Cu4TiSe4的低导热性归因于较弱的化学键,更大的原子质量和强大的晶格不和性.
- 这两种材料都具有适合的带间隙,具有良好的电传输性能.
- 对Cu4TiSe4的最佳功率 (ZT) 值在800K时达到5.68,而对Cu4TiS4在800K时超过2.
结论:
- Cu4TiSe4表现出优越的热电性能,特别是由于其极低的晶格导热率.
- 这些发现凸显了Cu4TiSe4在实际热电转换应用中的潜力.
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